7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H55BiIrN3O2- — CID 164733363

IUPAC7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)CC1=Nc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2[Bi]1c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H26N3.C13H24O2.C6H5.Bi.Ir/c1-23(2,3)11-12-26-21-15-25-16-27-22(21)18-13-17-9-7-8-10-19(17)20(14-18)24(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-4-6-5-3-1;;/h7-10,14,16H,11H2,1-6H3;9-11,14H,5-8H2,1-4H3;1-5H;;/q-1;;;;/b;12-9-;;;
InChIKeyKFLYZAJBSNHEJH-AJRJZYOCSA-N
MW1047.13 g/mol
LogP9.93
Rot. Bonds10

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164733363) has the molecular formula C43H55BiIrN3O2- and a molecular weight of 1047.13 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164733363
Molecular FormulaC43H55BiIrN3O2-
Molecular Weight1047.13 g/mol
Exact Mass1047.37
IUPAC Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)CC1=Nc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2[Bi]1c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H26N3.C13H24O2.C6H5.Bi.Ir/c1-23(2,3)11-12-26-21-15-25-16-27-22(21)18-13-17-9-7-8-10-19(17)20(14-18)24(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-4-6-5-3-1;;/h7-10,14,16H,11H2,1-6H3;9-11,14H,5-8H2,1-4H3;1-5H;;/q-1;;;;/b;12-9-;;;
InChIKeyKFLYZAJBSNHEJH-AJRJZYOCSA-N
XLogP9.93
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.13
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484578
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168815831
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-methyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816700
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733449
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282
4-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741735
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164733363) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)CC1=Nc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2[Bi]1c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is KFLYZAJBSNHEJH-AJRJZYOCSA-N. The full InChI is InChI=1S/C24H26N3.C13H24O2.C6H5.Bi.Ir/c1-23(2,3)11-12-26-21-15-25-16-27-22(21)18-13-17-9-7-8-10-19(17)20(14-18)24(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-4-6-5-3-1;;/h7-10,14,16H,11H2,1-6H3;9-11,14H,5-8H2,1-4H3;1-5H;;/q-1;;;;/b;12-9-;;;.
What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1047.13 g/mol, XLogP of 9.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164733363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).